0 B7R0.4 C/C(=C\CCCBr)/Br S877557 [0,0,0,0,0,0|3,0,1]=4 1 B7R0.4 C=CCCOC(=O)C S510343 [0,0,0,0,0,0|4,0,0]=4 2 B7R0.4 C=COCCN(C)C S441066 [0,0,0,0,0,0|2,0,1]=3 3 B7R0.4 C=CSCCN(C)C S339865 [0,0,0,0,0,0|2,1,1]=4 4 B6R0.4 C=CCCC(C)C R289442 [1,0,0,0,0,0|1,0,2]=4 5 B6R0.4 C=CCNC(=O)C EME00415 [1,0,0,0,0,0|3,0,0]=4 6 B6R0.4 C=CCNC(C)C CBR02371 [1,0,0,0,0,0|2,0,1]=4 7 B6R0.4 C=COCC(=C)C T284386 [1,0,0,0,0,0|1,0,1]=3 8 B6R0.4 CCCC=C(C)C S419117 [1,0,0,0,0,0|1,0,1]=3 9 B6R0.6 CCCCNC=O S550981 [1,0,0,0,0,0|1,0,2]=4 10 B6R0.6 COCCCC=O CDS022820 [1,0,0,0,0,0|2,0,1]=4 11 B6R0.6 COCCNC=O PH007296 [1,0,0,0,0,0|2,0,1]=4 12 B8R0.6 C(=C(\C)/CO)\CCC#N T255602 [0,1,0,0,0,0|2,0,1]=4 13 B8R0.7 C(=O)NCCCN(C)C S360856 [0,1,0,0,0,0|2,0,1]=4 14 B8R0.7 C(=O)OCCCC(=O)C R396036 [0,1,0,0,0,0|1,0,1]=3 15 B8R0.7 CC(=CCCCCBr)C PH009497 [0,1,0,0,0,0|2,0,1]=4 16 B8R0.21 CC(C)(S)CCOC=O CDS012047 [0,1,0,0,0,0|0,0,2]=3 17 B8R0.28 C=C(C)CCOC(=O)C S881171 [0,1,0,0,0,0|0,0,2]=3 18 B8R0.28 CC(=CCC[C@H](C)O)C T296155 [0,1,0,0,0,0|1,0,2]=4 19 B8R0.28 CC(=O)/C=C/C=C(C)C CDS001465 [0,1,0,0,0,0|1,0,1]=3 20 B8R0.28 CC(=O)CCCC(=O)N PH008391 [0,1,0,0,0,0|2,0,1]=4 21 B8R0.28 CC(=O)CCCC(C)C CDS000306 [0,1,0,0,0,0|1,0,2]=4 22 B8R0.28 CC(=O)CCCN(C)C PH014778 [0,1,0,0,0,0|2,0,1]=4 23 B8R0.28 CC(=O)CCOC(=O)C PH003361 [0,1,0,0,0,0|1,0,1]=3 24 B8R0.28 CC(=O)NCNC(=O)C PH003004 [0,1,0,0,0,0|3,0,0]=4 25 B8R0.28 CC(=O)OCCN(C)C PH011981 [0,1,0,0,0,0|1,0,1]=3 26 B8R0.28 CC(C)CCCC(=O)O CDS003381 [0,1,0,0,0,0|1,0,2]=4 27 B8R0.28 CC(C)NCCC(=O)N CDS021106 [0,1,0,0,0,0|2,0,1]=4 28 B8R0.28 [C@H](C)(O)CCC=C(C)C T232645 [0,1,0,0,0,0|1,0,2]=4 29 B8R1.1 CC1=CN=C(S1)C=O CDS011813 [0,0,0,1,0,0|3,0,0]=4 30 B8R1.4 CC1=CC(=O)NC=C1 T162655 [0,0,0,1,0,0|1,0,2]=4 31 B8R1.4 CC1=CC=CC(=O)N1 S766364 [0,0,0,1,0,0|2,0,1]=4 32 B8R1.4 CC1=CC=NC(=O)C1 S681601 [0,0,0,1,0,0|1,0,1]=3 33 B8R1.4 CC1=CCCC(=O)C1 PH000095 [0,0,0,1,0,0|1,0,0]=2 34 B5R0.1 C(=O)CC(C)O CDS019977 [2,0,0,0,0,0|1,0,1]=4 35 B5R0.1 C(=O)NC(C)C S378380 [2,0,0,0,0,0|1,0,1]=4 36 B5R0.1 C=COC(=O)C S458201 [2,0,0,0,0,0|2,0,0]=4 37 B5R0.1 CC(=O)/C=C\N S312274 [2,0,0,0,0,0|2,0,0]=4 38 B5R0.1 CC(C)C=NO S388378 [2,0,0,0,0,0|1,0,1]=4 39 B5R0.1 CN(C)CCO S573124 [2,0,0,0,0,0|1,0,1]=4 40 B5R0.2 C(=O)CCC=C CDS000721 [2,0,0,0,0,0|1,0,0]=3 41 B7R0.2 CC(=O)NC(C)C=O PH018360 [1,1,0,0,0,0|2,0,0]=4 42 B7R0.3 C(=C(/C)\CC)\CCO T295590 [1,1,0,0,0,0|0,0,2]=4 43 B7R0.5 CC(OC=O)C(=O)O PH007044 [1,1,0,0,0,0|2,0,0]=4 44 B7R0.5 CCCC(=C(C)C)C R289469 [1,1,0,0,0,0|1,0,1]=4 45 B7R0.5 COCC(=O)C(C)C CDS024045 [1,1,0,0,0,0|0,0,2]=4 46 B7R0.6 C=C(C)COC(=O)N S352055 [1,1,0,0,0,0|0,0,1]=3 47 B7R0.6 CC(=NNC(=O)N)C S449784 [1,1,0,0,0,0|2,0,0]=4 48 B7R0.6 CC(C)/C=C/C(=O)O CDS003369 [1,1,0,0,0,0|0,0,2]=4 49 B7R0.6 CC(C)CCC(=O)Cl PH015411 [1,1,0,0,0,0|0,0,2]=4 50 B7R0.6 CC(C)COC(=O)N S362840 [1,1,0,0,0,0|0,0,1]=3 51 B7R0.6 CC(C)SCC(=O)O OTV000315 [1,1,0,0,0,0|1,0,1]=4 52 B7R0.6 CN(C)CCC(=O)O CDS000423 [1,1,0,0,0,0|1,0,1]=4 53 B7R0.6 CN(C)CCC(=O)O CDS013778 [1,1,0,0,0,0|1,0,1]=4 54 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [1,1,0,0,0,0|1,0,1]=4 55 B7R0.7 C=CCC(O)/C=C\C S505013 [1,1,0,0,0,0|2,0,0]=4 56 B9R0.1 CC(C)CCOC(=O)CCl S431494 [0,2,0,0,0,0|0,0,2]=4 57 B9R0.1 CC(C)CCOC(=O)CS S570311 [0,2,0,0,0,0|0,0,2]=4 58 B9R0.1 COC(C)CCOC(=O)C CDS000509 [0,2,0,0,0,0|0,0,2]=4 59 B9R0.7 CC(=C/C=C(\C)/C(=O)N)C S880884 [0,2,0,0,0,0|1,0,1]=4 60 B9R0.7 CC(=O)NCC(=O)N(C)C EME00400 [0,2,0,0,0,0|2,0,0]=4 61 B9R0.7 CN(C)C(=O)CCC(=O)O PH010983 [0,2,0,0,0,0|2,0,0]=4 62 B7R1.2 CC1COC(=O)C1 PH007953 [1,0,0,1,0,0|0,0,1]=3 63 B7R1.2 CC1COC(=O)N1 CBR01603 [1,0,0,1,0,0|1,0,1]=4 64 B7R1.2 C[C@H]1COC(=O)N1 ANV00127 [1,0,0,1,0,0|1,0,1]=4 65 B7R1.2 O=C1C=C(CO1)Br SYX00384 [1,0,0,1,0,0|1,0,1]=4 66 B7R1.2 O=C1CC(CO1)O S672874 [1,0,0,1,0,0|1,0,1]=4 67 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [1,0,0,1,0,0|1,0,1]=4 68 B7R1.3 CC1=CCCNC1 PHB00292 [1,0,0,1,0,0|1,0,1]=4 69 B7R1.3 CC1=CCNCC1 CBR01822 [1,0,0,1,0,0|1,0,1]=4 70 B7R1.7 O=COCC1CO1 PH008850 [1,0,0,1,0,0|1,0,1]=4 71 B7R1.24 C1=CCCC=CC1 T178241 [1,0,0,1,0,0|2,0,0]=4 72 B9R1.38 CC1CC(C(=O)O1)(C)C PH002288 [0,1,0,1,0,0|0,0,2]=4 73 B9R1.3 CC1=CC=CC(=O)N1C T294608 [0,1,0,1,0,0|1,0,1]=4 74 B9R1.69 CN1CC(=O)NCC1=O PH008413 [0,1,0,1,0,0|2,0,0]=4 75 B9R1.106 CC1(C(=O)CCC1=O)C T215899 [0,1,0,1,0,0|1,0,1]=4